ID: ALA2269949

Max Phase: Preclinical

Molecular Formula: C13H11N3

Molecular Weight: 209.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2[nH]c(-c3ccccn3)nc12

Standard InChI:  InChI=1S/C13H11N3/c1-9-5-4-7-10-12(9)16-13(15-10)11-6-2-3-8-14-11/h2-8H,1H3,(H,15,16)

Standard InChI Key:  IHHKHEKVCAJPKE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 209.25

Molecular Weight (Monoisotopic): 209.0953

AlogP: 2.93

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa: 2.55

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -1.39

References

1. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M.  (1992)  Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities.,  30  (8): [10.1248/cpb.30.2996]

2.  (2014)  Inhibitors of inv(16) leukemia, 

Source

Source(2):

• Scientific Literature
• BindingDB Database